N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C21H26ClN3O3S2 — CID 43920725

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H26ClN3O3S2/c1-30(27,28)25-13-11-24(12-14-25)16-17-2-4-18(5-3-17)21(26)23-10-15-29-20-8-6-19(22)7-9-20/h2-9H,10-16H2,1H3,(H,23,26)
InChIKeyQJTOVSLLTBMNKP-UHFFFAOYSA-N
MW468.04 g/mol
LogP2.94
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43920725) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43920725
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H26ClN3O3S2/c1-30(27,28)25-13-11-24(12-14-25)16-17-2-4-18(5-3-17)21(26)23-10-15-29-20-8-6-19(22)7-9-20/h2-9H,10-16H2,1H3,(H,23,26)
InChIKeyQJTOVSLLTBMNKP-UHFFFAOYSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 43920686
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920928
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
N-[3-(dimethylamino)propyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38106007
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
CID 63572108
N-[2-(4-chlorophenyl)sulfanylethyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 2198136
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 43920805
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
N-[2-(4-chlorophenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94773934
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43920725) is N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is CS(=O)(=O)N1CCN(Cc2ccc(C(=O)NCCSc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is QJTOVSLLTBMNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S2/c1-30(27,28)25-13-11-24(12-14-25)16-17-2-4-18(5-3-17)21(26)23-10-15-29-20-8-6-19(22)7-9-20/h2-9H,10-16H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 468.04 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43920725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).